#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/99/2239955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239955
loop_
_publ_author_name
'Li, Ya-Ping'
'Han, Li-Ying'
'Ming, Julia'
'Zang, Hu'
'Su, Guan-Fang'
_publ_section_title
;
 Crystal structure of
 bis{μ-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-κ⁴O,O':O'',O'''}bis[(1,10-phenanthroline-κ²N,N')zinc(II)]
 dihydrate
;
_journal_coeditor_code           XU5810
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m342
_journal_paper_doi               10.1107/S1600536814018340
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn2 (C20 H12 O6)2 (C12 H8 N2)2] , 2H2 O'
_chemical_formula_moiety         'C64 H40 N4 O12 Zn2, 2(H2 O)'
_chemical_formula_sum            'C64 H44 N4 O14 Zn2'
_chemical_formula_weight         1223.77
_chemical_name_systematic
'Bis{μ-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-κ⁴O,O':O'',O'''}bis[(1,10-phenanthroline-κ²N,N')zinc(II)] dihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.210(4)
_cell_angle_beta                 104.225(4)
_cell_angle_gamma                113.323(4)
_cell_formula_units_Z            1
_cell_length_a                   10.550(2)
_cell_length_b                   11.308(2)
_cell_length_c                   12.874(3)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      1.68
_cell_volume                     1346.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26413
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3733
_reflns_number_total             6471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5810sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1346.8(5)
_cod_database_code               2239955
_cod_database_fobs_code          2239955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zn Zn1 0.37437(4) 0.63248(3) 0.10279(3) 0.05945(15) Uani d . 1 1
C C1 0.6498(4) 0.7620(3) 0.0310(3) 0.0676(9) Uani d . 1 1
H H1 0.6378 0.6778 0.0079 0.081 Uiso calc R 1 1
C C2 0.7669(4) 0.8674(4) 0.0183(3) 0.0757(10) Uani d . 1 1
H H2 0.8330 0.8534 -0.0113 0.091 Uiso calc R 1 1
C C3 0.7843(4) 0.9914(3) 0.0494(3) 0.0662(9) Uani d . 1 1
H H3 0.8617 1.0628 0.0406 0.079 Uiso calc R 1 1
C C4 0.6849(3) 1.0103(3) 0.0947(2) 0.0472(7) Uani d . 1 1
C C5 0.6945(3) 1.1366(3) 0.1300(2) 0.0567(8) Uani d . 1 1
H H5 0.7691 1.2110 0.1217 0.068 Uiso calc R 1 1
C C6 0.5980(4) 1.1491(3) 0.1745(2) 0.0594(8) Uani d . 1 1
H H6 0.6069 1.2323 0.1972 0.071 Uiso calc R 1 1
C C7 0.4812(3) 1.0374(3) 0.1882(2) 0.0516(7) Uani d . 1 1
C C8 0.3761(4) 1.0452(4) 0.2320(2) 0.0702(9) Uani d . 1 1
H H8 0.3801 1.1263 0.2554 0.084 Uiso calc R 1 1
C C9 0.2683(5) 0.9347(4) 0.2406(3) 0.0820(11) Uani d . 1 1
H H9 0.1963 0.9394 0.2679 0.098 Uiso calc R 1 1
C C10 0.2650(4) 0.8138(4) 0.2087(3) 0.0749(10) Uani d . 1 1
H H10 0.1916 0.7386 0.2172 0.090 Uiso calc R 1 1
C C11 0.4700(3) 0.9131(3) 0.15552(19) 0.0445(7) Uani d . 1 1
C C12 0.5724(3) 0.8995(2) 0.10674(19) 0.0430(7) Uani d . 1 1
C C13 0.1204(3) 0.4615(2) -0.1993(2) 0.0421(6) Uani d . 1 1
C C14 0.1351(3) 0.3606(3) -0.2509(2) 0.0547(8) Uani d . 1 1
H H14 0.2029 0.3323 -0.2147 0.066 Uiso calc R 1 1
C C15 0.0509(3) 0.3000(3) -0.3557(2) 0.0548(8) Uani d . 1 1
H H15 0.0596 0.2295 -0.3889 0.066 Uiso calc R 1 1
C C16 -0.0458(3) 0.3444(2) -0.4107(2) 0.0420(6) Uani d . 1 1
C C17 -0.0585(3) 0.4483(3) -0.3621(2) 0.0549(8) Uani d . 1 1
H H17 -0.1219 0.4800 -0.4002 0.066 Uiso calc R 1 1
C C18 0.0237(3) 0.5060(3) -0.2559(2) 0.0536(7) Uani d . 1 1
H H18 0.0136 0.5754 -0.2224 0.064 Uiso calc R 1 1
C C19 0.1702(3) -0.1591(3) 0.5514(2) 0.0424(6) Uani d . 1 1
C C20 0.2827(3) -0.0663(3) 0.52396(19) 0.0423(6) Uani d . 1 1
H H20 0.3292 -0.0906 0.4798 0.051 Uiso calc R 1 1
C C21 0.3247(3) 0.0634(3) 0.5636(2) 0.0413(6) Uani d . 1 1
C C22 0.2588(3) 0.1018(3) 0.6293(2) 0.0486(7) Uani d . 1 1
H H22 0.2891 0.1898 0.6558 0.058 Uiso calc R 1 1
C C23 0.1464(3) 0.0065(3) 0.6552(2) 0.0538(8) Uani d . 1 1
H H23 0.0997 0.0309 0.6991 0.065 Uiso calc R 1 1
C C24 0.1021(3) -0.1237(3) 0.6173(2) 0.0501(7) Uani d . 1 1
H H24 0.0268 -0.1871 0.6361 0.060 Uiso calc R 1 1
C C25 0.4251(3) 0.2393(2) 0.4715(2) 0.0410(6) Uani d . 1 1
C C26 0.5499(3) 0.3294(3) 0.4562(2) 0.0510(7) Uani d . 1 1
H H26 0.6389 0.3326 0.4938 0.061 Uiso calc R 1 1
C C27 0.5426(3) 0.4148(3) 0.3852(2) 0.0502(7) Uani d . 1 1
H H27 0.6269 0.4756 0.3750 0.060 Uiso calc R 1 1
C C28 0.4105(3) 0.4110(2) 0.3288(2) 0.0402(6) Uani d . 1 1
C C29 0.2878(3) 0.3202(3) 0.3449(2) 0.0458(7) Uani d . 1 1
H H29 0.1986 0.3161 0.3068 0.055 Uiso calc R 1 1
C C30 0.2935(3) 0.2342(3) 0.4170(2) 0.0445(7) Uani d . 1 1
H H30 0.2094 0.1741 0.4281 0.053 Uiso calc R 1 1
C C31 0.2085(3) 0.5241(3) -0.0847(2) 0.0453(7) Uani d . 1 1
C C32 0.4034(3) 0.5021(3) 0.2499(2) 0.0476(7) Uani d . 1 1
N N1 0.5547(3) 0.7767(2) 0.07454(18) 0.0521(6) Uani d . 1 1
N N2 0.3636(3) 0.8020(2) 0.16621(18) 0.0570(7) Uani d . 1 1
O O1 0.3175(2) 0.50412(18) -0.04255(15) 0.0572(5) Uani d . 1 1
O O2 0.1746(2) 0.59693(19) -0.03119(15) 0.0565(5) Uani d . 1 1
O O3 -0.1312(2) 0.29119(17) -0.51698(14) 0.0541(5) Uani d . 1 1
O O4 0.44450(19) 0.15463(18) 0.54058(16) 0.0558(5) Uani d . 1 1
O O5 0.2821(2) 0.49319(19) 0.19589(16) 0.0621(6) Uani d . 1 1
O O6 0.5150(2) 0.5833(2) 0.23655(18) 0.0703(6) Uani d . 1 1
O O1W 0.0278(3) 0.2886(2) 0.0473(3) 0.0911(8) Uani d D 1 1
H H1A -0.023(4) 0.329(4) 0.044(4) 0.137 Uiso d D 1 1
H H1B 0.106(3) 0.344(4) 0.091(3) 0.137 Uiso d D 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N1 Zn1 N2 . 79.28(10)
N1 Zn1 O1 . 95.02(9)
N2 Zn1 O1 . 142.90(8)
N1 Zn1 O5 . 150.55(8)
N2 Zn1 O5 . 104.30(9)
O1 Zn1 O5 . 98.37(8)
N1 Zn1 O6 . 91.11(8)
N2 Zn1 O6 . 107.25(9)
O1 Zn1 O6 . 109.50(8)
O5 Zn1 O6 . 59.70(7)
N1 Zn1 O2 . 110.05(8)
N2 Zn1 O2 . 87.32(8)
O1 Zn1 O2 . 59.99(7)
O5 Zn1 O2 . 99.35(7)
O6 Zn1 O2 . 156.48(8)
N1 Zn1 C32 . 120.63(9)
N2 Zn1 C32 . 109.61(9)
O1 Zn1 C32 . 104.79(8)
O5 Zn1 C32 . 30.22(8)
O6 Zn1 C32 . 29.53(8)
O2 Zn1 C32 . 128.47(9)
N1 Zn1 C31 . 103.59(8)
N2 Zn1 C31 . 115.33(9)
O1 Zn1 C31 . 30.07(8)
O5 Zn1 C31 . 101.09(8)
O6 Zn1 C31 . 136.73(9)
O2 Zn1 C31 . 29.95(7)
C32 Zn1 C31 . 121.22(9)
N1 C1 C2 . 122.6(3)
N1 C1 H1 . 118.7
C2 C1 H1 . 118.7
C3 C2 C1 . 119.4(3)
C3 C2 H2 . 120.3
C1 C2 H2 . 120.3
C2 C3 C4 . 119.4(3)
C2 C3 H3 . 120.3
C4 C3 H3 . 120.3
C12 C4 C3 . 117.5(3)
C12 C4 C5 . 119.1(3)
C3 C4 C5 . 123.4(3)
C6 C5 C4 . 120.9(3)
C6 C5 H5 . 119.6
C4 C5 H5 . 119.6
C5 C6 C7 . 121.5(3)
C5 C6 H6 . 119.3
C7 C6 H6 . 119.3
C8 C7 C11 . 117.4(3)
C8 C7 C6 . 123.7(3)
C11 C7 C6 . 118.9(3)
C9 C8 C7 . 119.8(3)
C9 C8 H8 . 120.1
C7 C8 H8 . 120.1
C8 C9 C10 . 119.9(4)
C8 C9 H9 . 120.0
C10 C9 H9 . 120.0
N2 C10 C9 . 122.2(3)
N2 C10 H10 . 118.9
C9 C10 H10 . 118.9
N2 C11 C7 . 122.9(3)
N2 C11 C12 . 117.4(3)
C7 C11 C12 . 119.7(3)
N1 C12 C4 . 122.8(3)
N1 C12 C11 . 117.3(2)
C4 C12 C11 . 119.9(2)
C14 C13 C18 . 118.6(2)
C14 C13 C31 . 121.0(2)
C18 C13 C31 . 120.4(3)
C13 C14 C15 . 121.2(2)
C13 C14 H14 . 119.4
C15 C14 H14 . 119.4
C16 C15 C14 . 119.6(3)
C16 C15 H15 . 120.2
C14 C15 H15 . 120.2
C17 C16 C15 . 120.3(2)
C17 C16 O3 . 116.7(2)
C15 C16 O3 . 123.1(3)
C16 C17 C18 . 119.6(2)
C16 C17 H17 . 120.2
C18 C17 H17 . 120.2
C13 C18 C17 . 120.7(3)
C13 C18 H18 . 119.6
C17 C18 H18 . 119.6
C24 C19 C20 . 121.0(3)
C24 C19 O3 2 119.7(2)
C20 C19 O3 2 119.2(3)
C19 C20 C21 . 118.3(3)
C19 C20 H20 . 120.9
C21 C20 H20 . 120.9
C22 C21 C20 . 122.1(3)
C22 C21 O4 . 120.6(2)
C20 C21 O4 . 117.1(2)
C21 C22 C23 . 118.2(3)
C21 C22 H22 . 120.9
C23 C22 H22 . 120.9
C24 C23 C22 . 121.3(3)
C24 C23 H23 . 119.4
C22 C23 H23 . 119.4
C23 C24 C19 . 119.1(3)
C23 C24 H24 . 120.4
C19 C24 H24 . 120.4
C30 C25 C26 . 120.5(2)
C30 C25 O4 . 124.4(2)
C26 C25 O4 . 115.0(2)
C27 C26 C25 . 119.9(2)
C27 C26 H26 . 120.1
C25 C26 H26 . 120.1
C26 C27 C28 . 120.6(2)
C26 C27 H27 . 119.7
C28 C27 H27 . 119.7
C29 C28 C27 . 118.6(2)
C29 C28 C32 . 121.3(2)
C27 C28 C32 . 120.1(2)
C28 C29 C30 . 121.5(2)
C28 C29 H29 . 119.2
C30 C29 H29 . 119.2
C25 C30 C29 . 118.9(2)
C25 C30 H30 . 120.6
C29 C30 H30 . 120.6
O2 C31 O1 . 120.2(2)
O2 C31 C13 . 120.2(2)
O1 C31 C13 . 119.6(3)
O2 C31 Zn1 . 63.42(14)
O1 C31 Zn1 . 56.89(14)
C13 C31 Zn1 . 175.3(2)
O6 C32 O5 . 120.4(2)
O6 C32 C28 . 120.4(3)
O5 C32 C28 . 119.2(2)
O6 C32 Zn1 . 63.15(14)
O5 C32 Zn1 . 57.38(13)
C28 C32 Zn1 . 173.7(2)
C1 N1 C12 . 118.2(3)
C1 N1 Zn1 . 128.5(2)
C12 N1 Zn1 . 113.2(2)
C10 N2 C11 . 117.7(3)
C10 N2 Zn1 . 129.4(2)
C11 N2 Zn1 . 112.8(2)
C31 O1 Zn1 . 93.04(17)
C31 O2 Zn1 . 86.64(15)
C16 O3 C19 2 117.09(18)
C25 O4 C21 . 118.78(18)
C32 O5 Zn1 . 92.40(16)
C32 O6 Zn1 . 87.31(16)
H1A O1W H1B . 100(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.089(3) y
Zn1 N2 . 2.097(3) y
Zn1 O1 . 2.1031(19) y
Zn1 O2 . 2.2460(19) y
Zn1 O5 . 2.1061(19) y
Zn1 O6 . 2.231(2) y
Zn1 C32 . 2.498(3) ?
Zn1 C31 . 2.507(3) ?
C1 N1 . 1.321(4) ?
C1 C2 . 1.389(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.364(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.396(4) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.393(4) ?
C4 C5 . 1.430(4) ?
C5 C6 . 1.333(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.430(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.391(4) ?
C7 C11 . 1.395(4) ?
C8 C9 . 1.348(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.390(5) ?
C9 H9 . 0.9300 ?
C10 N2 . 1.335(4) ?
C10 H10 . 0.9300 ?
C11 N2 . 1.355(3) ?
C11 C12 . 1.428(4) ?
C12 N1 . 1.352(3) ?
C13 C14 . 1.369(4) ?
C13 C18 . 1.382(3) ?
C13 C31 . 1.493(4) ?
C14 C15 . 1.380(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.373(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.369(4) ?
C16 O3 . 1.385(3) ?
C17 C18 . 1.384(4) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C24 . 1.374(4) ?
C19 C20 . 1.377(4) ?
C19 O3 2 1.395(3) ?
C20 C21 . 1.378(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.369(4) ?
C21 O4 . 1.392(3) ?
C22 C23 . 1.379(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.373(4) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C30 . 1.370(3) ?
C25 C26 . 1.378(4) ?
C25 O4 . 1.382(3) ?
C26 C27 . 1.377(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.387(3) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.369(4) ?
C28 C32 . 1.496(3) ?
C29 C30 . 1.390(3) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 O2 . 1.254(3) ?
C31 O1 . 1.258(3) ?
C32 O6 . 1.233(3) ?
C32 O5 . 1.259(3) ?
O3 C19 2 1.395(3) ?
O1W H1A . 0.829(19) ?
O1W H1B . 0.842(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1A O2 2_565 0.829(19) 2.06(2) 2.877(3) 171(5)
O1W H1B O5 . 0.842(19) 2.04(2) 2.877(3) 173(5)
C1 H1 O1 2_665 0.93 2.33 3.169(4) 150
C3 H3 O1W 1_665 0.93 2.44 3.332(4) 161
C5 H5 O2 2_675 0.93 2.46 3.256(4) 144
C8 H8 Cg6 1_565 0.93 2.67 3.543(4) 156
C10 H10 Cg4 2_565 0.93 2.87 3.726(5) 154
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . . -1.5(5)
C1 C2 C3 C4 . . 0.7(5)
C2 C3 C4 C12 . . 0.6(4)
C2 C3 C4 C5 . . 179.8(3)
C12 C4 C5 C6 . . 0.4(4)
C3 C4 C5 C6 . . -178.8(3)
C4 C5 C6 C7 . . -0.4(4)
C5 C6 C7 C8 . . -178.6(3)
C5 C6 C7 C11 . . 1.0(4)
C11 C7 C8 C9 . . -0.5(4)
C6 C7 C8 C9 . . 179.1(3)
C7 C8 C9 C10 . . 1.9(5)
C8 C9 C10 N2 . . -1.9(5)
C8 C7 C11 N2 . . -0.9(4)
C6 C7 C11 N2 . . 179.4(2)
C8 C7 C11 C12 . . 178.0(2)
C6 C7 C11 C12 . . -1.7(3)
C3 C4 C12 N1 . . -1.4(3)
C5 C4 C12 N1 . . 179.3(2)
C3 C4 C12 C11 . . 178.2(2)
C5 C4 C12 C11 . . -1.1(3)
N2 C11 C12 N1 . . 0.3(3)
C7 C11 C12 N1 . . -178.6(2)
N2 C11 C12 C4 . . -179.3(2)
C7 C11 C12 C4 . . 1.7(3)
C18 C13 C14 C15 . . -2.8(4)
C31 C13 C14 C15 . . 178.1(3)
C13 C14 C15 C16 . . 2.3(5)
C14 C15 C16 C17 . . 0.1(4)
C14 C15 C16 O3 . . 178.2(3)
C15 C16 C17 C18 . . -1.9(4)
O3 C16 C17 C18 . . 179.9(2)
C14 C13 C18 C17 . . 1.0(4)
C31 C13 C18 C17 . . -179.9(2)
C16 C17 C18 C13 . . 1.3(4)
C24 C19 C20 C21 . . -0.5(3)
O3 C19 C20 C21 2 . -176.60(19)
C19 C20 C21 C22 . . 0.5(3)
C19 C20 C21 O4 . . 175.93(19)
C20 C21 C22 C23 . . -0.5(3)
O4 C21 C22 C23 . . -175.9(2)
C21 C22 C23 C24 . . 0.7(4)
C22 C23 C24 C19 . . -0.8(4)
C20 C19 C24 C23 . . 0.7(3)
O3 C19 C24 C23 2 . 176.7(2)
C30 C25 C26 C27 . . -0.3(4)
O4 C25 C26 C27 . . 177.1(3)
C25 C26 C27 C28 . . 0.0(4)
C26 C27 C28 C29 . . -0.2(4)
C26 C27 C28 C32 . . -178.6(3)
C27 C28 C29 C30 . . 0.8(4)
C32 C28 C29 C30 . . 179.1(3)
C26 C25 C30 C29 . . 0.9(4)
O4 C25 C30 C29 . . -176.3(2)
C28 C29 C30 C25 . . -1.1(4)
C14 C13 C31 O2 . . -165.4(3)
C18 C13 C31 O2 . . 15.5(4)
C14 C13 C31 O1 . . 15.1(4)
C18 C13 C31 O1 . . -163.9(3)
C14 C13 C31 Zn1 . . 55(2)
C18 C13 C31 Zn1 . . -124(2)
N1 Zn1 C31 O2 . . -106.68(16)
N2 Zn1 C31 O2 . . -22.26(18)
O1 Zn1 C31 O2 . . 177.1(2)
O5 Zn1 C31 O2 . . 89.53(15)
O6 Zn1 C31 O2 . . 146.71(14)
C32 Zn1 C31 O2 . . 113.90(16)
N1 Zn1 C31 O1 . . 76.23(16)
N2 Zn1 C31 O1 . . 160.65(15)
O5 Zn1 C31 O1 . . -87.56(16)
O6 Zn1 C31 O1 . . -30.4(2)
O2 Zn1 C31 O1 . . -177.1(2)
C32 Zn1 C31 O1 . . -63.19(18)
N1 Zn1 C31 C13 . . 34(2)
N2 Zn1 C31 C13 . . 119(2)
O1 Zn1 C31 C13 . . -42(2)
O5 Zn1 C31 C13 . . -129(2)
O6 Zn1 C31 C13 . . -72(2)
O2 Zn1 C31 C13 . . 141(2)
C32 Zn1 C31 C13 . . -105(2)
C29 C28 C32 O6 . . 179.9(3)
C27 C28 C32 O6 . . -1.8(4)
C29 C28 C32 O5 . . -1.4(4)
C27 C28 C32 O5 . . 176.9(3)
C29 C28 C32 Zn1 . . -57(2)
C27 C28 C32 Zn1 . . 121.4(19)
N1 Zn1 C32 O6 . . -1.6(2)
N2 Zn1 C32 O6 . . -90.55(19)
O1 Zn1 C32 O6 . . 103.55(18)
O5 Zn1 C32 O6 . . -175.3(3)
O2 Zn1 C32 O6 . . 166.76(16)
C31 Zn1 C32 O6 . . 131.10(18)
N1 Zn1 C32 O5 . . 173.72(16)
N2 Zn1 C32 O5 . . 84.78(18)
O1 Zn1 C32 O5 . . -81.12(18)
O6 Zn1 C32 O5 . . 175.3(3)
O2 Zn1 C32 O5 . . -17.9(2)
C31 Zn1 C32 O5 . . -53.6(2)
N1 Zn1 C32 C28 . . -127.6(19)
N2 Zn1 C32 C28 . . 143.4(19)
O1 Zn1 C32 C28 . . -22.5(19)
O5 Zn1 C32 C28 . . 58.7(19)
O6 Zn1 C32 C28 . . -126(2)
O2 Zn1 C32 C28 . . 41(2)
C31 Zn1 C32 C28 . . 5(2)
C2 C1 N1 C12 . . 0.7(4)
C2 C1 N1 Zn1 . . -179.0(2)
C4 C12 N1 C1 . . 0.8(3)
C11 C12 N1 C1 . . -178.8(2)
C4 C12 N1 Zn1 . . -179.44(17)
C11 C12 N1 Zn1 . . 0.9(3)
N2 Zn1 N1 C1 . . 178.5(2)
O1 Zn1 N1 C1 . . -38.6(2)
O5 Zn1 N1 C1 . . 78.3(3)
O6 Zn1 N1 C1 . . 71.1(2)
O2 Zn1 N1 C1 . . -98.4(2)
C32 Zn1 N1 C1 . . 71.9(3)
C31 Zn1 N1 C1 . . -67.8(2)
N2 Zn1 N1 C12 . . -1.25(16)
O1 Zn1 N1 C12 . . 141.71(16)
O5 Zn1 N1 C12 . . -101.4(2)
O6 Zn1 N1 C12 . . -108.60(16)
O2 Zn1 N1 C12 . . 81.87(17)
C32 Zn1 N1 C12 . . -107.81(17)
C31 Zn1 N1 C12 . . 112.47(17)
C9 C10 N2 C11 . . 0.5(4)
C9 C10 N2 Zn1 . . -175.5(2)
C7 C11 N2 C10 . . 0.9(4)
C12 C11 N2 C10 . . -178.0(2)
C7 C11 N2 Zn1 . . 177.55(18)
C12 C11 N2 Zn1 . . -1.4(3)
N1 Zn1 N2 C10 . . 177.5(3)
O1 Zn1 N2 C10 . . 93.4(3)
O5 Zn1 N2 C10 . . -32.4(3)
O6 Zn1 N2 C10 . . -94.7(3)
O2 Zn1 N2 C10 . . 66.5(3)
C32 Zn1 N2 C10 . . -63.6(3)
C31 Zn1 N2 C10 . . 77.5(3)
N1 Zn1 N2 C11 . . 1.42(16)
O1 Zn1 N2 C11 . . -82.7(2)
O5 Zn1 N2 C11 . . 151.45(16)
O6 Zn1 N2 C11 . . 89.23(17)
O2 Zn1 N2 C11 . . -109.58(17)
C32 Zn1 N2 C11 . . 120.30(17)
C31 Zn1 N2 C11 . . -98.66(18)
O2 C31 O1 Zn1 . . -3.0(2)
C13 C31 O1 Zn1 . . 176.39(19)
N1 Zn1 O1 C31 . . -108.61(16)
N2 Zn1 O1 C31 . . -29.8(2)
O5 Zn1 O1 C31 . . 97.69(16)
O6 Zn1 O1 C31 . . 158.42(15)
O2 Zn1 O1 C31 . . 1.68(14)
C32 Zn1 O1 C31 . . 127.87(16)
O1 C31 O2 Zn1 . . 2.8(2)
C13 C31 O2 Zn1 . . -176.6(2)
N1 Zn1 O2 C31 . . 82.39(16)
N2 Zn1 O2 C31 . . 159.95(16)
O1 Zn1 O2 C31 . . -1.68(14)
O5 Zn1 O2 C31 . . -95.99(15)
O6 Zn1 O2 C31 . . -70.5(3)
C32 Zn1 O2 C31 . . -86.97(17)
C17 C16 O3 C19 . 2 -152.2(3)
C15 C16 O3 C19 . 2 29.7(4)
C30 C25 O4 C21 . . -4.9(4)
C26 C25 O4 C21 . . 177.8(2)
C22 C21 O4 C25 . . -72.3(3)
C20 C21 O4 C25 . . 112.2(2)
O6 C32 O5 Zn1 . . 4.8(3)
C28 C32 O5 Zn1 . . -173.9(2)
N1 Zn1 O5 C32 . . -11.0(3)
N2 Zn1 O5 C32 . . -104.52(17)
O1 Zn1 O5 C32 . . 105.09(17)
O6 Zn1 O5 C32 . . -2.66(16)
O2 Zn1 O5 C32 . . 165.88(17)
C31 Zn1 O5 C32 . . 135.48(18)
O5 C32 O6 Zn1 . . -4.6(3)
C28 C32 O6 Zn1 . . 174.1(2)
N1 Zn1 O6 C32 . . 178.62(18)
N2 Zn1 O6 C32 . . 99.50(19)
O1 Zn1 O6 C32 . . -85.67(18)
O5 Zn1 O6 C32 . . 2.72(17)
O2 Zn1 O6 C32 . . -26.7(3)
C31 Zn1 O6 C32 . . -70.1(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139086927
